In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01029ACC
Common Name	PC(O-14:0/31:0)
Systematic Name	1-tetradecyl-2-hentriacontanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-45:0); PC(O-14:0/31:0)
Exact Mass	901.7863 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C53H108NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	KKBSGAKUCPZQEY-OIVUAWODSA-N
InChI	InChI=1S/C53H108NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-35-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58- 48-45-43-41-39-37-19-17-15-13-11-9-7-2/h52H,6-51H2,1-5H3/t52-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCC CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)